(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane

C12H16ClN3 — CID 87137606

IUPAC(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
SMILESClc1ccc(N2CCC[C@H]3CN[C@H]3C2)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-10(7-15-12)16-5-1-2-9-6-14-11(9)8-16/h3-4,7,9,11,14H,1-2,5-6,8H2/t9-,11-/m0/s1
InChIKeyMODMHOBWFCOZDT-ONGXEEELSA-N
MW237.73 g/mol
LogP1.92
Rot. Bonds1

About (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane

(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane (PubChem CID 87137606) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane.

Molecular Properties

Compound Name(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
PubChem CID87137606
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
SMILESClc1ccc(N2CCC[C@H]3CN[C@H]3C2)cn1
InChIInChI=1S/C12H16ClN3/c13-12-4-3-10(7-15-12)16-5-1-2-9-6-14-11(9)8-16/h3-4,7,9,11,14H,1-2,5-6,8H2/t9-,11-/m0/s1
InChIKeyMODMHOBWFCOZDT-ONGXEEELSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
(1R,6S)-3-(6-methyl-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane
CID 66757628
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
2-chloro-5-pyrrolidin-1-ylpyridine
CID 82225005
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;(4aR,7aR)-6-pyridin-3-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 159096161
(1S,6R)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 87827418
3-(6-chloro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octane;trihydrochloride
CID 141075594
(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 87137560
(1R,6S)-3-pyridin-3-yl-3,8-diazabicyclo[4.2.0]octane
CID 10058322
3-cyclohexyl-1-pyrimidin-5-yl-1,4-diazepane
CID 107590166

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The IUPAC name of (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane (CID 87137606) is (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane.
What is the SMILES notation for (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The canonical SMILES for (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane is Clc1ccc(N2CCC[C@H]3CN[C@H]3C2)cn1.
What is the InChIKey of (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
The InChIKey is MODMHOBWFCOZDT-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-12-4-3-10(7-15-12)16-5-1-2-9-6-14-11(9)8-16/h3-4,7,9,11,14H,1-2,5-6,8H2/t9-,11-/m0/s1.
What are the key properties of (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane?
(1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane has a molecular weight of 237.73 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-(6-chloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane is sourced from PubChem (CID 87137606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).